In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP20079EGV
Common Name	PA(36:0/4:0)
Systematic Name	1-hexatriacontanoyl-2-butyryl-sn-glycero-3-phosphate
Synonyms	PA(40:0); PA(36:0/4:0)
Exact Mass	760.5982 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C43H85O8P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	QQSXRPNVSVTXED-VQJSHJPSSA-N
InChI	InChI=1S/C43H85O8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-2 5-26-27-28-29-30-31-32-33-34-35-36-38-42(44)49-39-41(40-50-52(46,47)48)51-43(45) 37-4-2/h41H,3-40H2,1-2H3,(H2,46,47,48)/t41-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)